[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate

C47H57NO9 — CID 59853223

IUPAC[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
SMILESCCCCCCCOc1cc(OC)c(C(=O)Oc2ccc(C#Cc3ccc(N(C)C(=O)c4cc(OC)c(OCCCCCCC)cc4OC)cc3)cc2)cc1OC
InChIInChI=1S/C47H57NO9/c1-8-10-12-14-16-28-55-44-32-40(51-4)38(30-42(44)53-6)46(49)48(3)36-24-20-34(21-25-36)18-19-35-22-26-37(27-23-35)57-47(50)39-31-43(54-7)45(33-41(39)52-5)56-29-17-15-13-11-9-2/h20-27,30-33H,8-17,28-29H2,1-7H3
InChIKeySXYZXHJYMOIQRE-UHFFFAOYSA-N
MW779.97 g/mol
LogP10.31
Rot. Bonds22

About [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate

[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate (PubChem CID 59853223) has the molecular formula C47H57NO9 and a molecular weight of 779.97 g/mol. Its IUPAC name is [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
PubChem CID59853223
Molecular FormulaC47H57NO9
Molecular Weight779.97 g/mol
Exact Mass779.40
IUPAC Name[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
SMILESCCCCCCCOc1cc(OC)c(C(=O)Oc2ccc(C#Cc3ccc(N(C)C(=O)c4cc(OC)c(OCCCCCCC)cc4OC)cc3)cc2)cc1OC
InChIInChI=1S/C47H57NO9/c1-8-10-12-14-16-28-55-44-32-40(51-4)38(30-42(44)53-6)46(49)48(3)36-24-20-34(21-25-36)18-19-35-22-26-37(27-23-35)57-47(50)39-31-43(54-7)45(33-41(39)52-5)56-29-17-15-13-11-9-2/h20-27,30-33H,8-17,28-29H2,1-7H3
InChIKeySXYZXHJYMOIQRE-UHFFFAOYSA-N
XLogP10.31
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
CID 59518543
[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722339
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
6-[4-[(2-methoxybenzoyl)-methylamino]phenoxy]hexanoic acid
CID 140987432
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate?
The IUPAC name of [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate (CID 59853223) is [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate.
What is the SMILES notation for [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate?
The canonical SMILES for [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate is CCCCCCCOc1cc(OC)c(C(=O)Oc2ccc(C#Cc3ccc(N(C)C(=O)c4cc(OC)c(OCCCCCCC)cc4OC)cc3)cc2)cc1OC.
What is the InChIKey of [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate?
The InChIKey is SXYZXHJYMOIQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57NO9/c1-8-10-12-14-16-28-55-44-32-40(51-4)38(30-42(44)53-6)46(49)48(3)36-24-20-34(21-25-36)18-19-35-22-26-37(27-23-35)57-47(50)39-31-43(54-7)45(33-41(39)52-5)56-29-17-15-13-11-9-2/h20-27,30-33H,8-17,28-29H2,1-7H3.
What are the key properties of [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate?
[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate has a molecular weight of 779.97 g/mol, XLogP of 10.31, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate is sourced from PubChem (CID 59853223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).